1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one

C18H16F3NOS — CID 72599710

IUPAC1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NOS/c1-2-3-16(23)22-10-8-15-14(9-11-24-15)17(22)12-4-6-13(7-5-12)18(19,20)21/h2-7,9,11,17H,8,10H2,1H3
InChIKeyRCQZRQYQQMQLBP-UHFFFAOYSA-N
MW351.39 g/mol
LogP4.82
Rot. Bonds2

About 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one

1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one (PubChem CID 72599710) has the molecular formula C18H16F3NOS and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one
PubChem CID72599710
Molecular FormulaC18H16F3NOS
Molecular Weight351.39 g/mol
Exact Mass351.09
IUPAC Name1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NOS/c1-2-3-16(23)22-10-8-15-14(9-11-24-15)17(22)12-4-6-13(7-5-12)18(19,20)21/h2-7,9,11,17H,8,10H2,1H3
InChIKeyRCQZRQYQQMQLBP-UHFFFAOYSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one?
The IUPAC name of 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one (CID 72599710) is 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one is CC=CC(=O)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one?
The InChIKey is RCQZRQYQQMQLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NOS/c1-2-3-16(23)22-10-8-15-14(9-11-24-15)17(22)12-4-6-13(7-5-12)18(19,20)21/h2-7,9,11,17H,8,10H2,1H3.
What are the key properties of 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one?
1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one has a molecular weight of 351.39 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one is sourced from PubChem (CID 72599710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).